[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylfuran-3-yl)methanone

C17H22N4O2 — CID 97381459

IUPAC[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylfuran-3-yl)methanone
SMILESCCN(C)c1ncnc2c1CCN(C(=O)c1ccoc1C)CC2
InChIInChI=1S/C17H22N4O2/c1-4-20(3)16-14-5-8-21(9-6-15(14)18-11-19-16)17(22)13-7-10-23-12(13)2/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyBESUQXKHVSGFLH-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.08
Rot. Bonds3

About [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylfuran-3-yl)methanone

[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 97381459) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylfuran-3-yl)methanone
PubChem CID97381459
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylfuran-3-yl)methanone
SMILESCCN(C)c1ncnc2c1CCN(C(=O)c1ccoc1C)CC2
InChIInChI=1S/C17H22N4O2/c1-4-20(3)16-14-5-8-21(9-6-15(14)18-11-19-16)17(22)13-7-10-23-12(13)2/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyBESUQXKHVSGFLH-UHFFFAOYSA-N
XLogP2.08
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylfuran-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylfuran-3-yl)methanone?
The IUPAC name of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylfuran-3-yl)methanone (CID 97381459) is [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylfuran-3-yl)methanone?
The canonical SMILES for [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylfuran-3-yl)methanone is CCN(C)c1ncnc2c1CCN(C(=O)c1ccoc1C)CC2.
What is the InChIKey of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylfuran-3-yl)methanone?
The InChIKey is BESUQXKHVSGFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-4-20(3)16-14-5-8-21(9-6-15(14)18-11-19-16)17(22)13-7-10-23-12(13)2/h7,10-11H,4-6,8-9H2,1-3H3.
What are the key properties of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylfuran-3-yl)methanone?
[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 314.39 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 97381459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).